Details
| Original language | English |
|---|---|
| Title of host publication | Handbook of Sol-Gel Science and Technology |
| Subtitle of host publication | Processing, Characterization and Applications |
| Publisher | Springer International Publishing AG |
| Pages | 1869-1902 |
| Number of pages | 34 |
| ISBN (electronic) | 9783319321011 |
| ISBN (print) | 9783319320991 |
| Publication status | Published - 1 Jun 2018 |
Abstract
The amorphous nature and complex structure of sol-gel-derived hybrid materials often prohibit an experimental determination of the underlying atomistic and molecular structures in detail. Atomistic modeling methods provide an insight into these structures and are an effective tool for a better understanding of material behavior in general. This chapter gives a short introduction to sophisticated hybrid polymers and different modeling approaches for these materials. As classical force field simulations are the method of choice for most problems, different methods to validate the results of this type of calculations are presented. Three hybrid polymer systems of different complexity are presented as model systems in detail. A generalized step-by-step simulation scheme is provided which can be applied to similar sol-gel-derived hybrid materials or polymers.
ASJC Scopus subject areas
- Engineering(all)
- General Engineering
- Materials Science(all)
- General Materials Science
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Handbook of Sol-Gel Science and Technology: Processing, Characterization and Applications. Springer International Publishing AG, 2018. p. 1869-1902.
Research output: Chapter in book/report/conference proceeding › Contribution to book/anthology › Research › peer review
}
TY - CHAP
T1 - Atomistic simulation of sol-gel-derived hybrid materials
AU - Asche, Thomas S.
AU - Duderstaedt, Mirja
AU - Behrens, Peter
AU - Schneider, Andreas M.
PY - 2018/6/1
Y1 - 2018/6/1
N2 - The amorphous nature and complex structure of sol-gel-derived hybrid materials often prohibit an experimental determination of the underlying atomistic and molecular structures in detail. Atomistic modeling methods provide an insight into these structures and are an effective tool for a better understanding of material behavior in general. This chapter gives a short introduction to sophisticated hybrid polymers and different modeling approaches for these materials. As classical force field simulations are the method of choice for most problems, different methods to validate the results of this type of calculations are presented. Three hybrid polymer systems of different complexity are presented as model systems in detail. A generalized step-by-step simulation scheme is provided which can be applied to similar sol-gel-derived hybrid materials or polymers.
AB - The amorphous nature and complex structure of sol-gel-derived hybrid materials often prohibit an experimental determination of the underlying atomistic and molecular structures in detail. Atomistic modeling methods provide an insight into these structures and are an effective tool for a better understanding of material behavior in general. This chapter gives a short introduction to sophisticated hybrid polymers and different modeling approaches for these materials. As classical force field simulations are the method of choice for most problems, different methods to validate the results of this type of calculations are presented. Three hybrid polymer systems of different complexity are presented as model systems in detail. A generalized step-by-step simulation scheme is provided which can be applied to similar sol-gel-derived hybrid materials or polymers.
UR - http://www.scopus.com/inward/record.url?scp=85054369743&partnerID=8YFLogxK
U2 - 10.1007/978-3-319-32101-1_109
DO - 10.1007/978-3-319-32101-1_109
M3 - Contribution to book/anthology
AN - SCOPUS:85054369743
SN - 9783319320991
SP - 1869
EP - 1902
BT - Handbook of Sol-Gel Science and Technology
PB - Springer International Publishing AG
ER -